2-(1-ethyl-1H-imidazol-5-yl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 736903
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12nc(c3n(cnc3)CC)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cncn1CC
• InChI: InChI=1S/C19H21N5O2/c1-3-24-11-20-10-16(24)18-22-15-8-13(9-21-19(25)17(15)23-18)12-5-4-6-14(7-12)26-2/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: IOZASOOCZHMHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-1H-imidazol-5-yl)-7-(3-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(3-ethylimidazol-4-yl)-7-(3-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-ethyl-1H-imidazol-5-yl)-7-(3-methoxyphenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.835205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0467728
• LogD (pH = 7.4): 1.2915682
• Log P: 1.3113842
• 摩尔折射率: 109.167 cm^3
• 极化性: 37.49948 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -4.68
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4